mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4212 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
0bf07db002
commit
a9cdb2f856
|
|
@ -11,16 +11,22 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "stdlib.h"
|
||||
#include "string.h"
|
||||
#include "fix_wall_reflect.h"
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "modify.h"
|
||||
#include "domain.h"
|
||||
#include "lattice.h"
|
||||
#include "input.h"
|
||||
#include "variable.h"
|
||||
#include "error.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
enum{NONE,EDGE,CONSTANT,VARIABLE};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
|
||||
|
|
@ -28,17 +34,143 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
|
|||
{
|
||||
if (narg < 4) error->all("Illegal fix wall/reflect command");
|
||||
|
||||
xloflag = xhiflag = yloflag = yhiflag = zloflag = zhiflag = 0;
|
||||
for (int iarg = 3; iarg < narg; iarg++) {
|
||||
if (strcmp(arg[iarg],"xlo") == 0) xloflag = 1;
|
||||
else if (strcmp(arg[iarg],"xhi") == 0) xhiflag = 1;
|
||||
else if (strcmp(arg[iarg],"ylo") == 0) yloflag = 1;
|
||||
else if (strcmp(arg[iarg],"yhi") == 0) yhiflag = 1;
|
||||
else if (strcmp(arg[iarg],"zlo") == 0) zloflag = 1;
|
||||
else if (strcmp(arg[iarg],"zhi") == 0) zhiflag = 1;
|
||||
else error->all("Illegal fix wall/reflect command");
|
||||
xloflag = xhiflag = yloflag = yhiflag = zloflag = zhiflag = NONE;
|
||||
xlostr = xhistr = ylostr = yhistr = zlostr = zhistr = NULL;
|
||||
int scaleflag = 1;
|
||||
|
||||
int iarg = 3;
|
||||
while (iarg < narg) {
|
||||
if (strcmp(arg[iarg],"xlo") == 0) {
|
||||
if (iarg+2 > narg) error->all("Illegal fix wall/reflect command");
|
||||
if (strcmp(arg[iarg+1],"EDGE") == 0) {
|
||||
xloflag = EDGE;
|
||||
xlo = domain->boxlo[0];
|
||||
} else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
|
||||
xloflag = VARIABLE;
|
||||
int n = strlen(&arg[iarg+1][2]) + 1;
|
||||
xlostr = new char[n];
|
||||
strcpy(xlostr,&arg[iarg+1][2]);
|
||||
} else {
|
||||
xloflag = CONSTANT;
|
||||
xlo = atof(arg[iarg+1]);
|
||||
}
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"xhi") == 0) {
|
||||
if (iarg+2 > narg) error->all("Illegal fix wall/reflect command");
|
||||
if (strcmp(arg[iarg+1],"EDGE") == 0) {
|
||||
xhiflag = EDGE;
|
||||
xhi = domain->boxhi[0];
|
||||
} else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
|
||||
xhiflag = VARIABLE;
|
||||
int n = strlen(&arg[iarg+1][2]) + 1;
|
||||
xhistr = new char[n];
|
||||
strcpy(xhistr,&arg[iarg+1][2]);
|
||||
} else {
|
||||
xhiflag = CONSTANT;
|
||||
xhi = atof(arg[iarg+1]);
|
||||
}
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"ylo") == 0) {
|
||||
if (iarg+2 > narg) error->all("Illegal fix wall/reflect command");
|
||||
if (strcmp(arg[iarg+1],"EDGE") == 0) {
|
||||
yloflag = EDGE;
|
||||
ylo = domain->boxlo[0];
|
||||
} else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
|
||||
yloflag = VARIABLE;
|
||||
int n = strlen(&arg[iarg+1][2]) + 1;
|
||||
ylostr = new char[n];
|
||||
strcpy(ylostr,&arg[iarg+1][2]);
|
||||
} else {
|
||||
yloflag = CONSTANT;
|
||||
ylo = atof(arg[iarg+1]);
|
||||
}
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"yhi") == 0) {
|
||||
if (iarg+2 > narg) error->all("Illegal fix wall/reflect command");
|
||||
if (strcmp(arg[iarg+1],"EDGE") == 0) {
|
||||
yhiflag = EDGE;
|
||||
yhi = domain->boxhi[0];
|
||||
} else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
|
||||
yhiflag = VARIABLE;
|
||||
int n = strlen(&arg[iarg+1][2]) + 1;
|
||||
yhistr = new char[n];
|
||||
strcpy(yhistr,&arg[iarg+1][2]);
|
||||
} else {
|
||||
yhiflag = CONSTANT;
|
||||
yhi = atof(arg[iarg+1]);
|
||||
}
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"zlo") == 0) {
|
||||
if (iarg+2 > narg) error->all("Illegal fix wall/reflect command");
|
||||
if (strcmp(arg[iarg+1],"EDGE") == 0) {
|
||||
zloflag = EDGE;
|
||||
zlo = domain->boxlo[0];
|
||||
} else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
|
||||
zloflag = VARIABLE;
|
||||
int n = strlen(&arg[iarg+1][2]) + 1;
|
||||
zlostr = new char[n];
|
||||
strcpy(zlostr,&arg[iarg+1][2]);
|
||||
} else {
|
||||
zloflag = CONSTANT;
|
||||
zlo = atof(arg[iarg+1]);
|
||||
}
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"zhi") == 0) {
|
||||
if (iarg+2 > narg) error->all("Illegal fix wall/reflect command");
|
||||
if (strcmp(arg[iarg+1],"EDGE") == 0) {
|
||||
zhiflag = EDGE;
|
||||
zhi = domain->boxhi[0];
|
||||
} else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
|
||||
zhiflag = VARIABLE;
|
||||
int n = strlen(&arg[iarg+1][2]) + 1;
|
||||
zhistr = new char[n];
|
||||
strcpy(zhistr,&arg[iarg+1][2]);
|
||||
} else {
|
||||
zhiflag = CONSTANT;
|
||||
zhi = atof(arg[iarg+1]);
|
||||
}
|
||||
iarg += 2;
|
||||
|
||||
} else if (strcmp(arg[iarg],"units") == 0) {
|
||||
if (iarg+2 > narg) error->all("Illegal wall/reflect command");
|
||||
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
|
||||
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
|
||||
else error->all("Illegal fix wall/reflect command");
|
||||
iarg += 2;
|
||||
} else error->all("Illegal fix wall/reflect command");
|
||||
}
|
||||
|
||||
// setup scaling if any wall positions were set as CONSTANT
|
||||
// apply scaling factors to wall positions
|
||||
|
||||
if (xloflag == CONSTANT || xhiflag == CONSTANT ||
|
||||
yloflag == CONSTANT || yhiflag == CONSTANT ||
|
||||
zloflag == CONSTANT || zhiflag == CONSTANT) {
|
||||
|
||||
if (scaleflag && domain->lattice == NULL)
|
||||
error->all("Use of fix wall/reflect with undefined lattice");
|
||||
|
||||
double xscale,yscale,zscale;
|
||||
if (scaleflag) {
|
||||
xscale = domain->lattice->xlattice;
|
||||
yscale = domain->lattice->ylattice;
|
||||
zscale = domain->lattice->zlattice;
|
||||
}
|
||||
else xscale = yscale = zscale = 1.0;
|
||||
|
||||
if (xloflag == CONSTANT) xlo *= xscale;
|
||||
if (xhiflag == CONSTANT) xhi *= xscale;
|
||||
if (yloflag == CONSTANT) ylo *= xscale;
|
||||
if (yhiflag == CONSTANT) yhi *= xscale;
|
||||
if (zloflag == CONSTANT) zlo *= xscale;
|
||||
if (zhiflag == CONSTANT) zhi *= xscale;
|
||||
}
|
||||
|
||||
// error checks
|
||||
|
||||
if (!xloflag && !xhiflag && !yloflag && !yhiflag && !zloflag && !zhiflag)
|
||||
error->all("Illegal fix wall/reflect command");
|
||||
|
||||
if ((xloflag || xhiflag) && domain->xperiodic)
|
||||
error->all("Cannot use wall in periodic dimension");
|
||||
if ((yloflag || yhiflag) && domain->yperiodic)
|
||||
|
|
@ -49,6 +181,18 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixWallReflect::~FixWallReflect()
|
||||
{
|
||||
delete [] xlostr;
|
||||
delete [] xhistr;
|
||||
delete [] ylostr;
|
||||
delete [] yhistr;
|
||||
delete [] zlostr;
|
||||
delete [] zhistr;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixWallReflect::setmask()
|
||||
{
|
||||
int mask = 0;
|
||||
|
|
@ -61,6 +205,49 @@ int FixWallReflect::setmask()
|
|||
|
||||
void FixWallReflect::init()
|
||||
{
|
||||
if (xlostr) {
|
||||
xlovar = input->variable->find(xlostr);
|
||||
if (xlovar < 0)
|
||||
error->all("Variable name for fix wall/relect does not exist");
|
||||
if (!input->variable->equalstyle(xlovar))
|
||||
error->all("Variable for fix wall/reflect is not equal style");
|
||||
}
|
||||
if (xhistr) {
|
||||
xhivar = input->variable->find(xhistr);
|
||||
if (xhivar < 0)
|
||||
error->all("Variable name for fix wall/relect does not exist");
|
||||
if (!input->variable->equalstyle(xhivar))
|
||||
error->all("Variable for fix wall/reflect is not equal style");
|
||||
}
|
||||
if (ylostr) {
|
||||
ylovar = input->variable->find(ylostr);
|
||||
if (ylovar < 0)
|
||||
error->all("Variable name for fix wall/relect does not exist");
|
||||
if (!input->variable->equalstyle(ylovar))
|
||||
error->all("Variable for fix wall/reflect is not equal style");
|
||||
}
|
||||
if (yhistr) {
|
||||
yhivar = input->variable->find(yhistr);
|
||||
if (yhivar < 0)
|
||||
error->all("Variable name for fix wall/relect does not exist");
|
||||
if (!input->variable->equalstyle(yhivar))
|
||||
error->all("Variable for fix wall/reflect is not equal style");
|
||||
}
|
||||
if (zlostr) {
|
||||
zlovar = input->variable->find(zlostr);
|
||||
if (zlovar < 0)
|
||||
error->all("Variable name for fix wall/relect does not exist");
|
||||
if (!input->variable->equalstyle(zlovar))
|
||||
error->all("Variable for fix wall/reflect is not equal style");
|
||||
}
|
||||
if (zhistr) {
|
||||
zhivar = input->variable->find(zhistr);
|
||||
if (zhivar < 0)
|
||||
error->all("Variable name for fix wall/relect does not exist");
|
||||
if (!input->variable->equalstyle(zhivar))
|
||||
error->all("Variable for fix wall/reflect is not equal style");
|
||||
}
|
||||
|
||||
int nrigid = 0;
|
||||
for (int i = 0; i < modify->nfix; i++)
|
||||
if (modify->fix[i]->rigid_flag) nrigid++;
|
||||
|
|
@ -74,12 +261,12 @@ void FixWallReflect::init()
|
|||
|
||||
void FixWallReflect::post_integrate()
|
||||
{
|
||||
double xlo = domain->boxlo[0];
|
||||
double xhi = domain->boxhi[0];
|
||||
double ylo = domain->boxlo[1];
|
||||
double yhi = domain->boxhi[1];
|
||||
double zlo = domain->boxlo[2];
|
||||
double zhi = domain->boxhi[2];
|
||||
if (xloflag == VARIABLE) xlo = input->variable->compute_equal(xlovar);
|
||||
if (xhiflag == VARIABLE) xhi = input->variable->compute_equal(xhivar);
|
||||
if (yloflag == VARIABLE) ylo = input->variable->compute_equal(ylovar);
|
||||
if (yhiflag == VARIABLE) yhi = input->variable->compute_equal(yhivar);
|
||||
if (zloflag == VARIABLE) zlo = input->variable->compute_equal(zlovar);
|
||||
if (zhiflag == VARIABLE) zhi = input->variable->compute_equal(zhivar);
|
||||
|
||||
double **x = atom->x;
|
||||
double **v = atom->v;
|
||||
|
|
|
|||
|
|
@ -27,12 +27,16 @@ namespace LAMMPS_NS {
|
|||
class FixWallReflect : public Fix {
|
||||
public:
|
||||
FixWallReflect(class LAMMPS *, int, char **);
|
||||
~FixWallReflect();
|
||||
int setmask();
|
||||
void init();
|
||||
void post_integrate();
|
||||
|
||||
private:
|
||||
int xloflag,xhiflag,yloflag,yhiflag,zloflag,zhiflag;
|
||||
char *xlostr,*xhistr,*ylostr,*yhistr,*zlostr,*zhistr;
|
||||
int xlovar,xhivar,ylovar,yhivar,zlovar,zhivar;
|
||||
double xlo,xhi,ylo,yhi,zlo,zhi;
|
||||
};
|
||||
|
||||
}
|
||||
|
|
|
|||
Loading…
Reference in New Issue